2-amino-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid

C9H11NO4 — CID 58746392

IUPAC2-amino-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid
SMILESNC(CC1C=CC(=O)C(O)=C1)C(=O)O
InChIInChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4-6,12H,3,10H2,(H,13,14)
InChIKeyXQFCJHWRTHERRP-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.01
Rot. Bonds3

About 2-amino-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid

2-amino-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid (PubChem CID 58746392) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-amino-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid
PubChem CID58746392
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-amino-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid
SMILESNC(CC1C=CC(=O)C(O)=C1)C(=O)O
InChIInChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4-6,12H,3,10H2,(H,13,14)
InChIKeyXQFCJHWRTHERRP-UHFFFAOYSA-N
XLogP-0.01
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid?
The IUPAC name of 2-amino-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid (CID 58746392) is 2-amino-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid is NC(CC1C=CC(=O)C(O)=C1)C(=O)O.
What is the InChIKey of 2-amino-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid?
The InChIKey is XQFCJHWRTHERRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4-6,12H,3,10H2,(H,13,14).
What are the key properties of 2-amino-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid?
2-amino-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid has a molecular weight of 197.19 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid is sourced from PubChem (CID 58746392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).